5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C16H9F5N2O2 — CID 137463022

IUPAC5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)c(F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H9F5N2O2/c17-12-4-2-8(6-13(12)18)10-3-1-9(5-11(10)16(19,20)21)14-7-25-15(24)23-22-14/h1-6H,7H2,(H,23,24)
InChIKeyJSSQXOMPGFXVPL-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.09
Rot. Bonds2

About 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463022) has the molecular formula C16H9F5N2O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463022
Molecular FormulaC16H9F5N2O2
Molecular Weight356.25 g/mol
Exact Mass356.06
IUPAC Name5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)c(F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H9F5N2O2/c17-12-4-2-8(6-13(12)18)10-3-1-9(5-11(10)16(19,20)21)14-7-25-15(24)23-22-14/h1-6H,7H2,(H,23,24)
InChIKeyJSSQXOMPGFXVPL-UHFFFAOYSA-N
XLogP4.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463022) is 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(F)c(F)c3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is JSSQXOMPGFXVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O2/c17-12-4-2-8(6-13(12)18)10-3-1-9(5-11(10)16(19,20)21)14-7-25-15(24)23-22-14/h1-6H,7H2,(H,23,24).
What are the key properties of 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 356.25 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).